Density functional: MPWKCIS1K
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||
|---|---|---|---|---|---|---|---|---|
| 1 | c4h4 | c4h4_2+ | -1 | 1 | 529.2 | -10.21 | -10.18 | -10.14 |
| 2 | c2h6 | c2h6_2+ | -1 | 1 | 667.1 | -2.70 | -2.57 | -2.68 |
| 3 | c2h4 | c2h4_2+ | -1 | 1 | 655.8 | -7.69 | -7.69 | -7.67 |
| 4 | n2h2 | n2h2_2+ | -1 | 1 | 626.9 | 2.10 | 2.05 | 2.13 |
| 5 | nh3 | nh3_2+ | -1 | 1 | 776.5 | -0.86 | -0.93 | -0.86 |
| 6 | ch2o | ch2o_2+ | -1 | 1 | 747.6 | 4.67 | 4.43 | 4.65 |
| 7 | h2s | h2s_2+ | -1 | 1 | 733.0 | 0.14 | 0.11 | 0.14 |
| 8 | ph3 | ph3_2+ | -1 | 1 | 649.6 | -3.13 | -3.28 | -3.11 |
| 9 | mg | mg_2+ | -1 | 1 | 522.1 | 0.11 | 0.11 | 0.11 |
| 10 | be | be_2+ | -1 | 1 | 634.8 | -5.17 | -5.17 | -5.17 |
| MD | -2.27 | -2.31 | -2.26 | |||||
| MAD | 3.68 | 3.65 | 3.67 | |||||
| RMSD | 4.84 | 4.81 | 4.82 | |||||